methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C42H53N7O7 — CID 67670836

IUPACmethyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(CN(NCc1ccccc1)C(=O)[C@@H](NC(=O)OC)C(C)C)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C42H53N7O7/c1-5-6-23-56-36(27-49(44-26-30-17-11-8-12-18-30)41(53)38(28(2)3)48-42(54)55-4)34(24-29-15-9-7-10-16-29)46-40(52)35(25-37(43)50)47-39(51)33-22-21-31-19-13-14-20-32(31)45-33/h7-22,28,34-36,38,44H,5-6,23-27H2,1-4H3,(H2,43,50)(H,46,52)(H,47,51)(H,48,54)/t34?,35-,36?,38-/m0/s1
InChIKeyOZVTXCQJXIAAST-LTDKDVFVSA-N
MW767.93 g/mol
LogP4.04
Rot. Bonds21

About methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67670836) has the molecular formula C42H53N7O7 and a molecular weight of 767.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67670836
Molecular FormulaC42H53N7O7
Molecular Weight767.93 g/mol
Exact Mass767.40
IUPAC Namemethyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(CN(NCc1ccccc1)C(=O)[C@@H](NC(=O)OC)C(C)C)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C42H53N7O7/c1-5-6-23-56-36(27-49(44-26-30-17-11-8-12-18-30)41(53)38(28(2)3)48-42(54)55-4)34(24-29-15-9-7-10-16-29)46-40(52)35(25-37(43)50)47-39(51)33-22-21-31-19-13-14-20-32(31)45-33/h7-22,28,34-36,38,44H,5-6,23-27H2,1-4H3,(H2,43,50)(H,46,52)(H,47,51)(H,48,54)/t34?,35-,36?,38-/m0/s1
InChIKeyOZVTXCQJXIAAST-LTDKDVFVSA-N
XLogP4.04
TPSA194.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.93
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]-[(2S)-1-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino] pyridine-2-carboxylate
CID 90911665
tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 10121551
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 503065
(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
CID 57095984
(2S)-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 10056250
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 171358535
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinolin-2-ylmethylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 18391490

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67670836) is methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCOC(CN(NCc1ccccc1)C(=O)[C@@H](NC(=O)OC)C(C)C)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OZVTXCQJXIAAST-LTDKDVFVSA-N. The full InChI is InChI=1S/C42H53N7O7/c1-5-6-23-56-36(27-49(44-26-30-17-11-8-12-18-30)41(53)38(28(2)3)48-42(54)55-4)34(24-29-15-9-7-10-16-29)46-40(52)35(25-37(43)50)47-39(51)33-22-21-31-19-13-14-20-32(31)45-33/h7-22,28,34-36,38,44H,5-6,23-27H2,1-4H3,(H2,43,50)(H,46,52)(H,47,51)(H,48,54)/t34?,35-,36?,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.93 g/mol, XLogP of 4.04, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).